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The study of the vibrational structure observed in the photoelectron spectra of trichloroethylene and tetrachloroethylene and in the photoabsorption spectrum of trichloroethylene by comparing the measured spectra to computed vibrationally-resolved spectra using state of the art electronic structure computations.

Photoelectron spectroscopy, Franck-Condon principle, Vibronic spectra, Duschinsky matrix, DFT, TD-DFT --- Photoabsorption spectroscopy, mixed valence-Rydberg character --- Basis sets --- Physique, chimie, mathématiques & sciences de la terre > Chimie

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This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact

Science: general issues --- computational chemistry --- enzyme catalysis --- DFT --- QM/MM --- molecular modeling --- molecular dynamics

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The first and main part of this work attempts to elucidate the reaction path of the CdSe quantum dots’ synthesis, and especially their nucleation, using density functional theory (DFT). The studied synthesis uses cadmium acetate and trialkylphosphine selenide as reactants. It is carried out at 120°C and 3 bar. The energy profile of involved species is established for temperature and pressure variations. The two paths contemplated provide thermochemical information about the nucleation of CdSe. In the continuity of the first part, the second one is dedicated to the study of the respective structures of CdnSen where n=2, 13 and 33, with a focus on Cd13Se13. The interactions of Cd13Se13 with acetate and cadmium acetate ligands are studied regarding their stability and some of their characteristics resulting from UV-visible absorption spectroscopy.

Nanoparticule --- CdSe --- DFT --- Chemin de réaction --- Ligands --- Acétate --- Physique, chimie, mathématiques & sciences de la terre > Chimie

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Organic Electronics is a rapidly evolving multidisciplinary research field at the interface between Organic Chemistry and Physics. Organic Electronics is based on the use of the unique optical and electrical properties of π-conjugated materials that range from small molecules to polymers. The wide activity of researchers in Organic Electronics is testament to the fact that its potential is huge and its list of potential applications almost endless. Application of these electronic and optoelectronic devices range from Organic Field Effect Transistors (OFETs) to Organic Light Emitting Diodes (OLEDs) and Organic Solar Cells (OSCs), sensors, etc. We invited a series of colleagues to contribute to this Special Issue with respect to the aforementioned concepts and keywords. The goal for this Special Issue was to describe the recent developments of this rapidly advancing interdisciplinary research field. We thank all authors for their contributions.

Technology: general issues --- fluorene --- nitrofluorene --- Knoevenagel reaction --- near infrared absorption --- push–pull chromophore --- poly(nitro)fluorene --- organic tandem solar cell --- 3D nano-ripple pattern --- ZnO sol-gel --- charge recombination layer --- low temperature solution process --- on-surface reaction --- stepwise growth --- sequential growth --- hierarchical growth --- macromolecular organic structures --- surface covalent organic framework --- nanoribbons --- macrocycles --- coordination polymers --- silicon phthalocyanines --- n-type organic semiconductors --- organic thin-film transistors --- push-pull dyes --- chromophore --- naphthalene --- solvatochromism --- DFT --- fullerene derivative --- P3HT --- polymer solar cell --- QSPR --- TD-DFT --- fluorene --- nitrofluorene --- Knoevenagel reaction --- near infrared absorption --- push–pull chromophore --- poly(nitro)fluorene --- organic tandem solar cell --- 3D nano-ripple pattern --- ZnO sol-gel --- charge recombination layer --- low temperature solution process --- on-surface reaction --- stepwise growth --- sequential growth --- hierarchical growth --- macromolecular organic structures --- surface covalent organic framework --- nanoribbons --- macrocycles --- coordination polymers --- silicon phthalocyanines --- n-type organic semiconductors --- organic thin-film transistors --- push-pull dyes --- chromophore --- naphthalene --- solvatochromism --- DFT --- fullerene derivative --- P3HT --- polymer solar cell --- QSPR --- TD-DFT

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Organic Electronics is a rapidly evolving multidisciplinary research field at the interface between Organic Chemistry and Physics. Organic Electronics is based on the use of the unique optical and electrical properties of π-conjugated materials that range from small molecules to polymers. The wide activity of researchers in Organic Electronics is testament to the fact that its potential is huge and its list of potential applications almost endless. Application of these electronic and optoelectronic devices range from Organic Field Effect Transistors (OFETs) to Organic Light Emitting Diodes (OLEDs) and Organic Solar Cells (OSCs), sensors, etc. We invited a series of colleagues to contribute to this Special Issue with respect to the aforementioned concepts and keywords. The goal for this Special Issue was to describe the recent developments of this rapidly advancing interdisciplinary research field. We thank all authors for their contributions.

fluorene --- nitrofluorene --- Knoevenagel reaction --- near infrared absorption --- push–pull chromophore --- poly(nitro)fluorene --- organic tandem solar cell --- 3D nano-ripple pattern --- ZnO sol-gel --- charge recombination layer --- low temperature solution process --- on-surface reaction --- stepwise growth --- sequential growth --- hierarchical growth --- macromolecular organic structures --- surface covalent organic framework --- nanoribbons --- macrocycles --- coordination polymers --- silicon phthalocyanines --- n-type organic semiconductors --- organic thin-film transistors --- push-pull dyes --- chromophore --- naphthalene --- solvatochromism --- DFT --- fullerene derivative --- P3HT --- polymer solar cell --- QSPR --- TD-DFT